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#
# File name and path
#
System.CurrrentDirectory ./
System.Name openmx
level.of.stdout 1
level.of.fileout 0
DATA.PATH /home/jinliangl/home2/songby/bin/openmx3.9/openmx3.9/DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
 Si Si7.0-s2p2d1 Si_PBE19
 C C6.0-s2p2d1 C_PBE19
 H H6.0-s2p1 H_PBE19
 Bi Bi8.0-s3p2d2 Bi_PBE19
Definition.of.Atomic.Species>
#
# Structure
#
Atoms.Number 216
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
 1 Si 0.9928065164588868 0.9916567198225648 0.4049445892287991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1103393460179538 0.2148703470306471 0.4010917564523286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2118178088776268 0.1018061357899211 0.4024512651469571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9958125768930892 0.3297355276340387 0.4030608456627439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1122487877242429 0.5547195880466151 0.4030562757273157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2109548561234211 0.4349896904514469 0.4059572794317875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9950767222944682 0.6681219439162178 0.4022856972632570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1094251796735937 0.8814591693307708 0.4025050877697007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2192527195164139 0.7698307069605042 0.4029069720575702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3301698876214380 0.9999012775521415 0.4035078863184257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4410303733679057 0.2145556738325498 0.4038093136670649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5591430043860987 0.1123201427005213 0.4058343281198990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3297113076325981 0.3321570768158275 0.4030247359786235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4414867665101960 0.5575965436406064 0.4012415436005622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5535062887525597 0.4424921732563926 0.4021878971450037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3329461197763167 0.6599191995065186 0.4053343815034015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4417651187294567 0.8922498177490162 0.4043322830077301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5497293583058963 0.7748240195148323 0.4044231857831519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6646547701582738 0.0036406036391513 0.4023771084392754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7700775417028446 0.2191665782153073 0.4010959168712485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8832694002562154 0.1107476446881901 0.4044249194835352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6546663489931539 0.3240168024502350 0.4045322965911008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7743872761324297 0.5536377098237513 0.4014355212659141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8855174149378754 0.4398832643506346 0.4021944846951060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6586865885263152 0.6570879418247149 0.4052054898703294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7719250923028620 0.8845745922322089 0.4026119587372052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8839042123305224 0.7702754461555248 0.4039662904011923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.0047433300921201 0.6644241885567933 0.5971406964646520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1219735522327898 0.8987163602614192 0.5976089867980440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2220744123891687 0.7847523571837165 0.5961550032165017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.0018595218856635 0.9969197606053081 0.5974258827849702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1154949029660236 0.2217586650005823 0.5988528305146796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2215101461986333 0.1144648701485384 0.5947879701122488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.9950421017044413 0.3295262397790532 0.5965087812405990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1176319051795116 0.5635517435055802 0.5960963935005748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2236709416323559 0.4543229416262302 0.5945792705072905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3413523511495703 0.6759606976040379 0.5973884668620678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4461215003487657 0.8901544540074012 0.5988364165021202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5564860261070990 0.7745536729609752 0.5978437769044729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3390361451191488 0.0066570801386020 0.5940107297754009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4459774124687000 0.2309574335189522 0.5960557247994034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5609498245148066 0.1085345888628916 0.5969811102971673 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3423638815824113 0.3371753521079875 0.5969126761482142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4450229740731090 0.5531331712925115 0.5973605167171313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5577515850907493 0.4532808051903260 0.5965905581319555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6751389325937043 0.6760877579277118 0.5960093649823550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7899384489693502 0.8989725344654250 0.5956295289062161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8965634305226007 0.7839595462645993 0.5959614556042078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6770140804597997 0.0079948201239396 0.5967360046761572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7792275283013239 0.2272521688210843 0.5974074337418867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8895528234354872 0.1077757340070606 0.5975970929793530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6648494771348391 0.3358644288393839 0.5944356952272387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7728098290932938 0.5521435010266882 0.5968113966485687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8843039139400722 0.4418095698510396 0.5948466657878027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9898648679793093 0.2156866606266297 0.3898089939610677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1100590978839120 0.1110431998014025 0.3933821601203620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2198049810209390 0.0024639051286477 0.3899823840002599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0028544482087651 0.5584278609922900 0.3936905871096618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1084464926443811 0.4477166155875182 0.3916859575708573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2239750147890129 0.3357551405503477 0.3927264344879512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9948506103641620 0.8907668472287767 0.3935025676437833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1066714749438603 0.7761310443414435 0.3916646672474766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2102040721204020 0.6576538625127117 0.3917550108616411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3291150522599011 0.2182143660141783 0.3902218627636317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4411910158247250 0.1080874973498410 0.3903722156914020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5509529128101246 0.9937661644771980 0.3918260526409720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3285122720729575 0.5552537584165207 0.3927721943214481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4367892564475441 0.4399509243505257 0.3931417385290101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5528101542643374 0.3301989223957276 0.3908456201565517 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3343330349486601 0.8868689637967769 0.3914318253048064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4360259797457698 0.7757176958788433 0.3902416091998523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5458158422551311 0.6591554648185954 0.3934414996061044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6599597423596105 0.2223811505166798 0.3925900471352415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7696335083214707 0.1073988678667687 0.3921236987761041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8935231911830210 0.0012608581126130 0.3931367354463088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6586907521248109 0.5491170091798405 0.3931477665843355 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7650632252280160 0.4343283918568306 0.3906565269392037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8835730560989022 0.3375227607488092 0.3906683173698674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6665067418991710 0.8839340784456078 0.3905624559258852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7741431914520603 0.7711155231023218 0.3931730229870554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8878508480298335 0.6600775398812526 0.3899501500287325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.0019810275595084 0.8849067685147549 0.6089231164078635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1100683302665781 0.7756109451369262 0.6073135627394550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2292594732000520 0.6736459363038435 0.6078162320112591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.0070953385244443 0.2301020617072396 0.6077832950284524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1146405164615717 0.1183477035605327 0.6072618729710159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2233632244970987 0.0011235054753938 0.6081014053931405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.0036850826783810 0.5595051200527953 0.6081523263952571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1138794628025200 0.4495918731297187 0.6078884603861892 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2246071174696441 0.3423208466575636 0.6063099689891809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3325388538969378 0.8957817893065720 0.6094109642122288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4488918148608173 0.7808372106689730 0.6093437786373337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5648235503227690 0.6712631000189552 0.6089244659746942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3280031358944652 0.2193894288110148 0.6071501311158602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4564861713300432 0.1197860411220797 0.6073946050180719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5631644355126711 0.0020258247850468 0.6067829075564798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3396584402965442 0.5623584637633855 0.6081493925571304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4520184326218539 0.4524460606932174 0.6077980475561708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5590240242986804 0.3415588876585203 0.6102181711089544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6627332575065322 0.8873206723109851 0.6099371143769851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7878252246963323 0.7828725998530441 0.6093620937284786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.9023268530498487 0.6773786949444326 0.6073601572359898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6731239913267849 0.2193695328519127 0.6089377679697657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7831000022572941 0.1174160924631733 0.6070207601559955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8991957736305228 0.0030478889308053 0.6084620510357166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6771199195265011 0.5607852333110036 0.6074995016061471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7799529743124415 0.4446689339750945 0.6082933599682158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8921329521575853 0.3424442597898835 0.6076549608015996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1101412384470227 0.2216925108360439 0.4322385776951315 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9871191617109462 0.2154453062708210 0.3681073306678282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1092171596717916 0.0997410958767577 0.3706376301050076 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2174646846684290 0.9975533244133743 0.3676016095500255 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1108867923493993 0.5542974505738988 0.4343313957728814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9867225831000194 0.5459064319791483 0.3688990066785597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1064751070279459 0.4408944578903950 0.3706591954536688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2264553106790192 0.3341646802994034 0.3691525268914871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1091069661346962 0.8817267700867587 0.4322432516185830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9933065080536631 0.8860808336949206 0.3705651863774507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1088638561424612 0.7721971740692614 0.3700626249456186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2270329093214341 0.6734824545128486 0.3704937015515343 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4313832574706356 0.2128675306660470 0.4333932386658516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3229669672929460 0.2144228835254925 0.3694629944961298 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4486833241763415 0.1100310128597410 0.3701895047561379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5492053924951924 0.9942769706365180 0.3696126783451995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4423550751955744 0.5514718080629313 0.4320922029817365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3229539502072526 0.5586465396360132 0.3678585180328433 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4411793727368640 0.4445264013650895 0.3682130216896923 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5533636222815278 0.3335680143109080 0.3679679283072794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4367004950556072 0.8888244616387805 0.4332456768719203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3286808401773165 0.8923407786697706 0.3704121025215952 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4473195099069472 0.7757490702627553 0.3710890333645240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5495301386053860 0.6610411547640165 0.3684146413744356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7814263842949192 0.2242465841763889 0.4322883826211356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6540056199649287 0.2140153001575829 0.3703763970437460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7686782955693409 0.1020011290590061 0.3712633254436982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8889724983212680 0.0035117079074669 0.3702265551458024 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7677636440140625 0.5476601971917106 0.4324197712593826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6589543959008939 0.5540644244062376 0.3711340769709443 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7752756993092248 0.4427675685306061 0.3700455358176730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8830787752574818 0.3309262995591494 0.3675974325700991 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7709312032821432 0.8912968307539157 0.4331789570586253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6662035838457050 0.8916960324336602 0.3706149636260854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7741163898749395 0.7732411521432145 0.3698854625146454 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8897312717779322 0.6710660528754262 0.3700113613956201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1182373938458670 0.8903918672829965 0.5661402461811738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9944865654534102 0.8890368152217015 0.6310649923041178 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1169647750128301 0.7772442389098544 0.6294412355495533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2249221808109522 0.6705075292709917 0.6319182749984734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1118008262422810 0.2212736678444033 0.5660926812082339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.9973279213689780 0.2183179766727689 0.6293058730767925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1134655500396215 0.1039591115096872 0.6310341157606590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2323192883216115 0.0049132328849696 0.6310730795753453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1151248029789663 0.5561966147997706 0.5694182802950348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.0067974891713525 0.5626096819796182 0.6317931873111824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1211340244918155 0.4450836229163985 0.6318840266028886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2338886665244429 0.3459705309835813 0.6321262596387458 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4552089701280653 0.8939618672607091 0.5669514827460111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3369102886739991 0.8879214430792112 0.6312543345432478 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4515253115609986 0.7745852539386375 0.6308454313006890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5642452877219158 0.6735253754621007 0.6311338103858407 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4533639223355130 0.2286604033362803 0.5680559108422862 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3392664733006088 0.2250902607844971 0.6286399161702262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4488166890136550 0.1069658771888211 0.6308207095613581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5614352706962381 0.0129916385874438 0.6322419500376955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4499050719043176 0.5611861072081119 0.5661152988956939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3375647431965058 0.5555236057638310 0.6289940593114209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4466817499261830 0.4508656917279201 0.6312387333474709 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5543809315855506 0.3337643536911046 0.6319769461136200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7734465491795448 0.8861936271091808 0.5663454101592102 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6727139671445030 0.8912825332212142 0.6286204679985040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7857868192368589 0.7837859562511519 0.6307300303653949 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.9021342272254982 0.6724549498345080 0.6299659328937731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7724460916919608 0.2186744315390830 0.5667282866075437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6677970294627191 0.2270341274671853 0.6310564369497367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7870183891304320 0.1123987455824920 0.6288292985306875 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8960612075012073 0.0033486881884386 0.6293420371072138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7840617005350691 0.5543904948308340 0.5668787033967568 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6720344616307491 0.5620964934325607 0.6302055874047058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7827304984168628 0.4425125598767665 0.6297362177568993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8961316828069943 0.3411955646047377 0.6290679123361324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9982298992069555 0.0038406963356103 0.4597103293117017 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2122152631031437 0.1060104480814328 0.4588875658040296 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9959473885767611 0.3248280948660184 0.4587351505084288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2236857254828746 0.4445218869466832 0.4598028557831518 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9904046620210882 0.6594695939307332 0.4605125797776901 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2169207183985548 0.7699532501363674 0.4576071937793935 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3290032741971312 0.9940692800644431 0.4607982823815485 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5499618105264962 0.1054497763770130 0.4586069875497315 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3220649730708136 0.3250215718113504 0.4578213061580144 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5458227990727139 0.4414881541918844 0.4601590301937875 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3335741084044334 0.6675855527979869 0.4577772887325704 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5459569491111008 0.7696822015008019 0.4576158084549896 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6665272298343178 0.9941991069117391 0.4591300037844865 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8881478931488972 0.1029773829434345 0.4592716979177526 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6618673644689755 0.3256544898873806 0.4607169033292194 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8819835516573953 0.4454808753294447 0.4598698851551199 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6649170690155355 0.6677107323965391 0.4579712370096201 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8884579678686901 0.7755824199459315 0.4577182772891820 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.0010914978657252 0.6698302369050751 0.5402229040451934 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2254100427911155 0.7780267332079858 0.5397807537540036 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.0003739429775450 0.0041938285650421 0.5399044393248608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2313474794886918 0.1159304141337519 0.5421809520712204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0055434536000951 0.3385424116871554 0.5414605408847387 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2285536925993616 0.4432030535465419 0.5419675948028785 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3414190546322577 0.6663848261160229 0.5401307168395418 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5617345887982087 0.7759702560361680 0.5430468790583045 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3431464761328477 0.0048571979052885 0.5403741024362537 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5571974640616584 0.1192106372172182 0.5431096702419812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3348826049023957 0.3414490432666873 0.5410458059100294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5558910036457226 0.4423341891519261 0.5394131890030289 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6626641193240651 0.6636446704211793 0.5412617650674234 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8957192757459045 0.7866722081490937 0.5392357837783226 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6710663995500012 0.0012504220465964 0.5422704604321814 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8985229212748527 0.1209368042754806 0.5410561002389677 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6757806069121013 0.3349035249551215 0.5430826362358575 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8883095036164491 0.4491249544988946 0.5425648866377187 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
 16.1864999999999988 0.0000000000000000 0.0000000000000000
 -8.0932499999999994 14.0179200000000002 0.0000000000000000
 0.0000000000000000 0.0000000000000000 50.0000000000000000
Atoms.UnitVectors>
#
# SCF
#
scf.XcType GGA-PBE
scf.ElectronicTemperature 300.0
scf.energycutoff 300
scf.maxIter 2000
scf.EigenvalueSolver Band
scf.Kgrid 3 3 1
scf.Generation.Kpoint MP
scf.criterion 4.0e-8
scf.partialCoreCorrection On
#
# SOC requires non-collinear spinors in OpenMX.
#
scf.SpinPolarization NC
scf.SpinOrbit.Coupling On
#
# Mixing
#
scf.Mixing.Type RMM-DIISK
scf.Init.Mixing.Weight 0.30
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.40
scf.Mixing.History 30
scf.Mixing.StartPulay 6
scf.Mixing.EveryPulay 1
#
# Fixed-structure SCF for DeepH dataset generation.
#
MD.Type Nomd
HS.fileout On
Band.dispersion Off
## END ##

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